burnman-cpp 0.4.0__tar.gz → 0.8.0__tar.gz

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/.github/workflows/benchmarks.yml

@@ -43,7 +43,7 @@ jobs:
           sudo apt-get update
           sudo apt-get install -y --no-install-recommends \
             cmake g++ catch2 libeigen3-dev libgsl-dev \
-            libcdd-dev libgmp-dev libnlopt-cxx-dev
+            libcdd-dev libgmp-dev libnlopt-cxx-dev libhdf5-dev
 
       - name: Configure benchmarks
         run: |
@@ -96,7 +96,7 @@ jobs:
         uses: actions/checkout@v7
         with:
           repository: geodynamics/burnman
-          ref: 39b582cd23954fabd3bdbbee6526a522b1d97bc9
+          ref: e2cfac31052273b3fa9d5ce905978e97723005e9
           path: build/python-burnman-reference
           persist-credentials: false
 

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/.github/workflows/tests.yml

@@ -20,7 +20,7 @@ jobs:
   cpp:
     name: C++ tests
     runs-on: ubuntu-24.04
-    timeout-minutes: 20
+    timeout-minutes: 60
     steps:
       - name: Check out repository
         uses: actions/checkout@v7
@@ -32,7 +32,7 @@ jobs:
           sudo apt-get update
           sudo apt-get install -y --no-install-recommends \
             cmake g++ catch2 libeigen3-dev libgsl-dev \
-            libcdd-dev libgmp-dev libnlopt-cxx-dev
+            libcdd-dev libgmp-dev libnlopt-cxx-dev libhdf5-dev
 
       - name: Configure C++ tests
         run: |
@@ -51,7 +51,7 @@ jobs:
   python:
     name: Python ${{ matrix.python-version }} tests
     runs-on: ubuntu-24.04
-    timeout-minutes: 20
+    timeout-minutes: 60
     strategy:
       fail-fast: false
       matrix:
@@ -80,7 +80,7 @@ jobs:
           sudo apt-get update
           sudo apt-get install -y --no-install-recommends \
             cmake g++ libeigen3-dev libgsl-dev \
-            libcdd-dev libgmp-dev libnlopt-cxx-dev
+            libcdd-dev libgmp-dev libnlopt-cxx-dev libhdf5-dev
 
       - name: Build and install Python package
         run: python -m pip install '.[test,examples]' -Ccmake.define.BURNMAN_WARNINGS_AS_ERRORS=ON
@@ -92,7 +92,7 @@ jobs:
   reference:
     name: Pinned Python BurnMan reference
     runs-on: ubuntu-24.04
-    timeout-minutes: 20
+    timeout-minutes: 60
     env:
       CMAKE_BUILD_PARALLEL_LEVEL: "2"
       MPLBACKEND: Agg
@@ -110,7 +110,7 @@ jobs:
         uses: actions/checkout@v7
         with:
           repository: geodynamics/burnman
-          ref: 39b582cd23954fabd3bdbbee6526a522b1d97bc9
+          ref: e2cfac31052273b3fa9d5ce905978e97723005e9
           path: build/python-burnman-reference
           persist-credentials: false
 
@@ -128,12 +128,12 @@ jobs:
           sudo apt-get update
           sudo apt-get install -y --no-install-recommends \
             cmake g++ clang-format libeigen3-dev libgsl-dev \
-            libcdd-dev libgmp-dev libnlopt-cxx-dev
+            libcdd-dev libgmp-dev libnlopt-cxx-dev libhdf5-dev
 
       - name: Install wrapper and reference dependencies
         run: |
           python -m pip install '.[test,examples]' -Ccmake.define.BURNMAN_WARNINGS_AS_ERRORS=ON
-          python -m pip install -e 'build/python-burnman-reference[dev]'
+          python -m pip install -e 'build/python-burnman-reference[dev]' h5py
 
       - name: Audit stored reference values and mineral catalogue
         env:
@@ -141,6 +141,7 @@ jobs:
         run: |
           python tools/check_reference_data.py
           python tools/export_example_minerals.py --check
+          python tools/export_covariance_data.py --check
           python tools/generate_ps1994_reference.py --reference build/python-burnman-reference
 
       - name: Run complete Python suite with the pinned reference

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/.github/workflows/wheels.yml

@@ -1,7 +1,8 @@
 name: Wheels
 
 on:
-  pull_request:
+  push:
+    branches: [main]
     paths:
       - CMakeLists.txt
       - pyproject.toml
@@ -10,9 +11,6 @@ on:
       - python/**
       - tools/build_wheel_dependencies.py
       - .github/workflows/wheels.yml
-  push:
-    tags: ["v*"]
-  workflow_dispatch:
 
 permissions:
   contents: read
@@ -27,6 +25,7 @@ jobs:
     steps:
       - uses: actions/checkout@v7
         with:
+          ref: ${{ github.sha }}
           persist-credentials: false
       - uses: actions/setup-python@v7
         with:
@@ -48,8 +47,6 @@ jobs:
         os: [ubuntu-24.04, ubuntu-24.04-arm, macos-15, macos-15-intel]
     runs-on: ${{ matrix.os }}
     env:
-      # Pull requests test each architecture; releases/manual runs build every ABI.
-      CIBW_BUILD: ${{ github.event_name == 'pull_request' && 'cp312-*' || 'cp3{10,11,12,13,14,15}-*' }}
       CIBW_ARCHS: native
     steps:
       - uses: actions/download-artifact@v7

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/.gitignore

@@ -29,3 +29,4 @@ examples/*_output/
 /benchmark-report.xml
 /python_assemblage_benchmarks.csv
 /python_mineral_benchmarks.csv
+benchmarks/*/results/

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/CMakeLists.txt

@@ -13,7 +13,7 @@ endif()
 file(STRINGS "${CMAKE_CURRENT_SOURCE_DIR}/pyproject.toml" BURNMAN_VERSION_LINE
      REGEX "^version = ")
 string(REGEX MATCH "[0-9]+\\.[0-9]+\\.[0-9]+" BURNMAN_VERSION "${BURNMAN_VERSION_LINE}")
-project(burnman_cpp VERSION ${BURNMAN_VERSION} LANGUAGES CXX)
+project(burnman_cpp VERSION ${BURNMAN_VERSION} LANGUAGES C CXX)
 
 option(BURNMAN_BUILD_PYTHON "Build the Python extension" ON)
 option(BURNMAN_BUILD_TESTS "Build the C++ unit tests" OFF)
@@ -39,6 +39,7 @@ set(BURNMAN_WHEEL_DEPENDENCIES "" CACHE PATH "Private prefix for wheel dependenc
 if(BURNMAN_WHEEL_DEPENDENCIES)
   list(PREPEND CMAKE_PREFIX_PATH "${BURNMAN_WHEEL_DEPENDENCIES}")
   set(GSL_ROOT_DIR "${BURNMAN_WHEEL_DEPENDENCIES}")
+  set(HDF5_ROOT "${BURNMAN_WHEEL_DEPENDENCIES}")
 endif()
 if(APPLE)
   list(APPEND CMAKE_PREFIX_PATH /opt/homebrew /usr/local)
@@ -48,6 +49,7 @@ if(Eigen3_VERSION VERSION_LESS 3.4)
   message(FATAL_ERROR "BurnMan requires Eigen >= 3.4 (found ${Eigen3_VERSION})")
 endif()
 find_package(GSL REQUIRED)
+find_package(HDF5 1.10 REQUIRED COMPONENTS C)
 find_path(NLOPT_INCLUDE_DIR NAMES nlopt.hpp REQUIRED)
 find_library(NLOPT_LIBRARY NAMES nlopt REQUIRED)
 find_path(CDD_INCLUDE_DIR NAMES cdd.h PATH_SUFFIXES cddlib cdd REQUIRED)
@@ -62,6 +64,26 @@ target_include_directories(burnman_core PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}/inclu
 target_link_libraries(burnman_core PUBLIC Eigen3::Eigen GSL::gsl GSL::gslcblas)
 target_include_directories(burnman_core SYSTEM PRIVATE ${CDD_INCLUDE_DIR} ${GMP_INCLUDE_DIR} ${NLOPT_INCLUDE_DIR})
 target_link_libraries(burnman_core PUBLIC ${CDD_GMP_LIBRARY} ${GMP_LIBRARY} ${NLOPT_LIBRARY})
+target_include_directories(burnman_core SYSTEM BEFORE PRIVATE ${HDF5_INCLUDE_DIRS})
+target_link_libraries(burnman_core PUBLIC ${HDF5_LIBRARIES})
+
+# Embed the HDF5 file images for standalone C++ and installed Python use.
+# CMake performs this step without requiring h5py or a Python interpreter.
+function(burnman_covariance_data name dataset)
+  set(input "${CMAKE_CURRENT_SOURCE_DIR}/src/data/input_covariance/${dataset}_cov.h5")
+  set(output "${CMAKE_CURRENT_BINARY_DIR}/generated/${name}_covariance_data.hpp")
+  set(script "${CMAKE_CURRENT_SOURCE_DIR}/cmake/EmbedCovariance.cmake")
+  add_custom_command(OUTPUT "${output}"
+    COMMAND "${CMAKE_COMMAND}" "-DNAME=${name}" "-DINPUT=${input}"
+            "-DOUTPUT=${output}" -P "${script}"
+    DEPENDS "${input}" "${script}"
+    VERBATIM)
+  target_sources(burnman_core PRIVATE "${output}")
+endfunction()
+burnman_covariance_data(HP11 HP_2011_ds62)
+burnman_covariance_data(HGP18 HGP_2018_ds633)
+burnman_covariance_data(HPx_ds636 HPx_ds636)
+target_include_directories(burnman_core PRIVATE "${CMAKE_CURRENT_BINARY_DIR}/generated")
 set_target_properties(burnman_core PROPERTIES POSITION_INDEPENDENT_CODE ON)
 burnman_compiler_warnings(burnman_core)
 
@@ -71,18 +93,29 @@ if(BURNMAN_BUILD_PYTHON)
   pybind11_add_module(_core
     python/bindings/module.cpp
     python/bindings/params.cpp
+    python/bindings/eos.cpp
     python/bindings/materials.cpp
     python/bindings/composition.cpp
+    python/bindings/linear_fitting.cpp
+    python/bindings/composition_fitting.cpp
+    python/bindings/thermobarometry.cpp
+    python/bindings/chemistry.cpp
+    python/bindings/equilibrated_composite.cpp
     python/bindings/combined.cpp
     python/bindings/modifiers.cpp
     python/bindings/solutions.cpp
     python/bindings/minerals.cpp
     python/bindings/utils.cpp
     python/bindings/model_sets.cpp
+    python/bindings/seismic.cpp
+    python/bindings/geotherm.cpp
+    python/bindings/layer.cpp
+    python/bindings/planet.cpp
     python/bindings/polytope.cpp
     python/bindings/phase_diagram.cpp
     python/bindings/equilibration.cpp)
   target_link_libraries(_core PRIVATE burnman_core)
+  set_target_properties(_core PROPERTIES INSTALL_RPATH_USE_LINK_PATH TRUE)
   target_compile_definitions(_core PRIVATE BURNMAN_VERSION="${PROJECT_VERSION}")
   burnman_compiler_warnings(_core)
   install(TARGETS _core LIBRARY DESTINATION burnman_cpp RUNTIME DESTINATION burnman_cpp)

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/Makefile

@@ -1,12 +1,16 @@
-# Copyright (c) 2025 Benedict Heinen
+# ------------------------------------------------------
 #
-# This file is part of burnman_cpp and is licensed under the
-# GNU General Public License v3.0 or later. See the LICENSE file
-# or <https://www.gnu.org/licenses/> for details.
+# SPDX-License-Identifier: GPL-3.0-or-later
 #
-# burnman_cpp is based on BurnMan: <https://geodynamics.github.io/burnman/>
+# SPDX-FileCopyrightText: Copyright (C) 2025-2026 by the BurnMan Team.
 #
-# ------------------- END OF LICENSE SECTION -----------------
+# This file is part of BurnMan.
+#
+# Detailed license information governing the source code
+# and contributions can be found in the LICENSE document.
+#
+# ------------------------------------------------------
+
 # The native sources implement a library; Catch2 supplies main() for tests.
 TARGET_LIBRARY := libburnman.a
 TEST_EXEC := run_tests
@@ -14,6 +18,8 @@ BENCHMARK_EXEC := run_benchmarks
 
 # Compiler
 CXX := g++
+CMAKE ?= cmake
+PKG_CONFIG ?= pkg-config
 
 # Directories
 CWD := $(shell pwd)
@@ -32,11 +38,14 @@ INCLUDE_DIR_TEST := $(TEST_DIR)/include
 # GSL on MacOS installed via brew is in /opt/homebrew/lib
 EXTRA_INCLUDE ?= $(wildcard /opt/homebrew/include /opt/homebrew/include/eigen3 /opt/homebrew/opt/gsl/include /usr/local/include /usr/local/include/eigen3 /usr/include/eigen3)
 EXTRA_LIB ?= $(wildcard /usr/local/lib /opt/homebrew/lib)
-LDFLAGS_COMMON := -lgsl -lgslcblas -lcddgmp -lgmp -lnlopt -lm
+# Override these flags when HDF5 is installed outside pkg-config's search path.
+HDF5_CFLAGS ?= $(shell $(PKG_CONFIG) --cflags hdf5)
+HDF5_LIBS ?= $(shell $(PKG_CONFIG) --libs hdf5)
+LDFLAGS_COMMON := -lgsl -lgslcblas -lcddgmp -lgmp -lnlopt $(HDF5_LIBS) -lm
 LDFLAGS_TEST := -lCatch2Main -lCatch2
 
 # Expand to paths
-INCLUDE_FLAGS_COMMON := -I$(INCLUDE_DIR) $(addprefix -isystem , $(EXTRA_INCLUDE))
+INCLUDE_FLAGS_COMMON := -I$(INCLUDE_DIR) $(HDF5_CFLAGS) $(addprefix -isystem , $(EXTRA_INCLUDE))
 INCLUDE_FLAGS_TEST := -I$(INCLUDE_DIR_TEST)
 LIB_PATHS := $(addprefix -L, $(EXTRA_LIB))
 
@@ -94,6 +103,12 @@ ifeq ($(PROFILE), 1)
 	MODE_BUILD_DIR := $(MODE_BUILD_DIR)-profile
 endif
 
+# Covariance images are generated for this build mode before their reader.
+COVARIANCE_BUILD_DIR := $(MODE_BUILD_DIR)/generated
+COVARIANCE_EMBED_SCRIPT := $(CWD)/cmake/EmbedCovariance.cmake
+COVARIANCE_HEADERS := $(addprefix $(COVARIANCE_BUILD_DIR)/,HP11_covariance_data.hpp HGP18_covariance_data.hpp HPx_ds636_covariance_data.hpp)
+CPPFLAGS += -I$(COVARIANCE_BUILD_DIR)
+
 # Find source files
 SOURCES := $(shell find $(SRC_DIR) -name '*.cpp')
 TEST_SOURCES := $(shell find $(TEST_DIR) -name '*.cpp')
@@ -115,6 +130,15 @@ BENCHMARK_TARGET := $(BIN_DIR)/$(BENCHMARK_EXEC)$(BIN_SUFFIX)
 # Default rule
 all: $(TARGET)
 
+$(COVARIANCE_BUILD_DIR)/HP11_covariance_data.hpp: $(SRC_DIR)/data/input_covariance/HP_2011_ds62_cov.h5
+$(COVARIANCE_BUILD_DIR)/HGP18_covariance_data.hpp: $(SRC_DIR)/data/input_covariance/HGP_2018_ds633_cov.h5
+$(COVARIANCE_BUILD_DIR)/HPx_ds636_covariance_data.hpp: $(SRC_DIR)/data/input_covariance/HPx_ds636_cov.h5
+
+$(COVARIANCE_HEADERS): $(COVARIANCE_EMBED_SCRIPT)
+	$(CMAKE) "-DNAME=$(patsubst %_covariance_data.hpp,%,$(notdir $@))" "-DINPUT=$(filter %.h5,$^)" "-DOUTPUT=$@" -P "$(COVARIANCE_EMBED_SCRIPT)"
+
+$(MODE_BUILD_DIR)/src/data/covariance.o: $(COVARIANCE_HEADERS)
+
 # Archive the native library; linking an executable would require main().
 $(TARGET) : $(OBJECTS) | $(BIN_DIR)
 	$(AR) rcs $@ $^

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: burnman_cpp
-Version: 0.4.0
+Version: 0.8.0
 Summary: Python bindings for the BurnMan C++ mineral physics library
 Author-Email: The BurnMan Team <bob.myhill@bristol.ac.uk>
 License-Expression: GPL-3.0-or-later
@@ -22,6 +22,7 @@ Provides-Extra: examples
 Requires-Dist: matplotlib>=3.6; extra == "examples"
 Provides-Extra: reference
 Requires-Dist: burnman>=2.1; extra == "reference"
+Requires-Dist: h5py>=3.8; extra == "reference"
 Description-Content-Type: text/markdown
 
 # burnman_cpp
@@ -187,7 +188,7 @@ comparisons used by GitHub CI:
 
 ```sh
 git clone https://github.com/geodynamics/burnman.git build/python-burnman-reference
-git -C build/python-burnman-reference checkout 39b582cd23954fabd3bdbbee6526a522b1d97bc9
+git -C build/python-burnman-reference checkout e2cfac31052273b3fa9d5ce905978e97723005e9
 python -m pip install -e 'build/python-burnman-reference[dev]'
 export PYTHONPATH="$PWD/build/python-burnman-reference"
 export PYTHONDONTWRITEBYTECODE=1

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/README.md

@@ -161,7 +161,7 @@ comparisons used by GitHub CI:
 
 ```sh
 git clone https://github.com/geodynamics/burnman.git build/python-burnman-reference
-git -C build/python-burnman-reference checkout 39b582cd23954fabd3bdbbee6526a522b1d97bc9
+git -C build/python-burnman-reference checkout e2cfac31052273b3fa9d5ce905978e97723005e9
 python -m pip install -e 'build/python-burnman-reference[dev]'
 export PYTHONPATH="$PWD/build/python-burnman-reference"
 export PYTHONDONTWRITEBYTECODE=1

{burnman_cpp-0.4.0 → burnman_cpp-0.8.0}/benchmarks/README.md

@@ -1,6 +1,20 @@
 Performance benchmarks
 ======================
 
+Scientific reference comparisons are kept alongside the timing benchmarks:
+
+- [de Koker, Karki & Stixrude (2013), nine liquid compositions](dekoker_2013/README.md):
+  direct native EOS comparisons with supplement Figures S2–S10 and Table 1.
+- [Stixrude & Lithgow-Bertelloni (2024), Figure 13](stixrude_2024_figure13/README.md):
+  pyrolite phase modes, native iron and ferropericlase spin along a 1600 K
+  surface isentrope, with overlays on the published panels and saved equilibria.
+- [Stixrude & Lithgow-Bertelloni (2024), Figure 14](stixrude_2024_figure14/README.md):
+  three lower-mantle shear-velocity profiles, relaxed pyrolite expansivity and
+  phase boundaries, with a 1400 K isentrope plus a basal erfc thermal layer.
+
+The illustrative [de Koker mixing and melting reconstruction](../examples/example_dekoker_2013.py)
+is an example, separate from the nine-composition EOS benchmark.
+
 `core/` and `eos/` contain the Catch2 performance benchmarks. They build into
 their own executable and reuse the fixtures in `tests/include/`. Unit tests
 build separately. The Python scripts time pure Python BurnMan, process native
@@ -67,5 +81,5 @@ Both commands use `build/benchmarks/` by default. The Python timer accepts
 The GitHub `Benchmarks` workflow runs on pushes, pull requests and manual
 dispatch. It builds and executes the native benchmarks with warnings treated
 as errors, processes their XML, and runs the Python timings against BurnMan
-commit `39b582cd23954fabd3bdbbee6526a522b1d97bc9`. The XML, CTest log and CSV files
+commit `e2cfac31052273b3fa9d5ce905978e97723005e9`. The XML, CTest log and CSV files
 are available as workflow artifacts.

burnman_cpp-0.8.0/benchmarks/dekoker_2013/README.md

@@ -0,0 +1,43 @@
+# Nine DKS liquid-composition comparisons
+
+Compare the unmodified native `dks_l` models for **MgO, Mg5SiO7, Mg2SiO4,
+Mg3Si2O7, MgSiO3, MgSi2O5, MgSi3O7, MgSi5O11 and SiO2** with de Koker,
+Karki & Stixrude (2013).
+
+```sh
+python benchmarks/dekoker_2013/benchmark.py
+```
+
+The benchmark contains only individual-composition EOS comparisons:
+
+- Nine P–V/E–V overlays on the original supplement Figures S2–S10.
+- Six Table 1 properties for each composition at 0 GPa, 3000 K: molar volume,
+  bulk modulus, entropy, Cv, Cp and Grüneisen parameter.
+
+Outputs are saved in `results/`: `endmember_comparisons.pdf` contains all nine
+comparisons, with separate `<composition>_comparison.pdf/png` files, Table 1
+CSV/JSON and sampled isotherms. Units are per mole of the named formula;
+Cv and Cp are normalized by the number of atoms times R. Energy curves omit
+volumes where the native stable volume solve does not return the same branch.
+The overlays are visual comparisons; the Table 1 report records quantitative
+differences and the paper's printed uncertainties.
+
+The catalogue bulk moduli of MgO and Mg5SiO7 exceed Table 1 by 0.0661 and
+0.0336 GPa (1.32 and 1.68 printed uncertainties). The other checked properties
+lie within their printed uncertainties. These differences are reported;
+the benchmark does not adjust catalogue parameters to remove them.
+
+NumPy and Matplotlib are required. Original panels and vector-tick registrations
+are saved in `reference/`, so the benchmark runs without Python BurnMan, the
+original PDF, or Poppler. To regenerate that independent source material,
+place the supplied PDF at `~/deKoker_2013.pdf` and run:
+
+```sh
+python benchmarks/dekoker_2013/extract_reference.py
+```
+
+There is no continuous mixing fit, entropy recalibration or phase diagram in
+this benchmark. Those calculations are the separate
+[MgO–SiO₂ example](../../examples/example_dekoker_2013.py).
+
+Source: [doi:10.1016/j.epsl.2012.11.026](https://doi.org/10.1016/j.epsl.2012.11.026).

burnman_cpp-0.8.0/benchmarks/dekoker_2013/benchmark.py

@@ -0,0 +1,235 @@
+# SPDX-License-Identifier: GPL-3.0-or-later
+# SPDX-FileCopyrightText: Copyright (C) 2025-2026 by the BurnMan Team.
+"""Compare the nine native DKS liquid EOSs with the original paper.
+
+Only individual-composition P(V,T), E(V,T) and Table 1 properties are compared.
+No mixing projection, entropy reset, solid model or melting calculation.
+Run: python benchmarks/dekoker_2013/benchmark.py
+Settings and main(); no command-line arguments.
+"""
+
+import csv
+import json
+from pathlib import Path
+
+import matplotlib.image as mpimg
+import matplotlib.pyplot as plt
+from matplotlib.backends.backend_pdf import PdfPages
+from matplotlib.lines import Line2D
+import numpy as np
+
+import burnman_cpp as bm
+
+REFERENCE_DIR = Path(__file__).with_name("reference")
+OUTPUT_DIR = Path(__file__).with_name("results")
+SHOW_PLOTS = False
+VOLUME_SAMPLES = 401
+
+
+def load_reference():
+    return json.loads((REFERENCE_DIR / "endmembers.json").read_text())
+
+
+def native_table_1(phase):
+    phase.set_state(0.0, 3000.0)
+    nR = sum(phase.formula.values()) * bm.constants.gas_constant
+    return dict(
+        volume_cm3_mol=phase.molar_volume * 1.0e6,
+        K_T_GPa=phase.isothermal_bulk_modulus_reuss * 1.0e-9,
+        entropy_J_mol_K=phase.molar_entropy,
+        Cv_per_nR=phase.molar_heat_capacity_v / nR,
+        Cp_per_nR=phase.molar_heat_capacity_p / nR,
+        grueneisen=phase.grueneisen_parameter,
+    )
+
+
+def axis_value(coordinate, ticks):
+    (v0, c0), (v1, c1) = ticks
+    return v0 + (coordinate - c0) * (v1 - v0) / (c1 - c0)
+
+
+def internal_energy_at_volumes(phase, temperature, volumes, pressures):
+    """Read native energies only where V(P(V,T),T) returns the same branch."""
+    energies = np.full(len(volumes), np.nan)
+    for i, (volume, pressure) in enumerate(zip(volumes, pressures)):
+        try:
+            phase.set_state(pressure, temperature)
+            if np.isclose(phase.molar_volume, volume, rtol=1e-10, atol=1e-16):
+                energies[i] = phase.molar_internal_energy / 1e3
+        except (ValueError, RuntimeError):
+            continue
+    return energies
+
+
+def comparison_figure(phase, reference):
+    x0, y0, x1, y1 = reference["crop"]
+    width = 10.0
+    image_height = width * (y1 - y0) / (x1 - x0)
+    fig = plt.figure(figsize=(width, image_height + 0.9))
+    fraction = image_height / fig.get_figheight()
+    bg = fig.add_axes([0, 0, 1, fraction])
+    bg.imshow(
+        mpimg.imread(REFERENCE_DIR / f"{reference['composition']}.png"), alpha=0.5
+    )
+    bg.set_axis_off()
+    fig.text(
+        0.5,
+        0.98,
+        f"{reference['composition']} liquid: native DKS EOS / Figure {reference['supplement_figure']}",
+        ha="center",
+        va="top",
+        fontsize=13,
+    )
+    handles = [
+        Line2D([], [], color=".6", label="Original LFTR fits and FPMD points (faint)")
+    ]
+    temperatures = reference["temperatures_K"]
+    colors = plt.get_cmap("plasma")(np.linspace(0.05, 0.9, len(temperatures)))
+    handles += [
+        Line2D([], [], color=c, ls="--", label=f"{t:g} K")
+        for t, c in zip(temperatures, colors)
+    ]
+    fig.legend(
+        handles=handles,
+        loc="upper center",
+        bbox_to_anchor=(0.5, 1 - 0.32 / fig.get_figheight()),
+        ncol=4,
+        frameon=False,
+        fontsize=8,
+    )
+    eos = bm.make_eos("dks_l")
+    params = phase.params
+    rows = []
+    for quantity, spec in reference["panels"].items():
+        left, top, right, bottom = spec["bounds"]
+        ax = fig.add_axes(
+            [
+                (left - x0) / (x1 - x0),
+                (y1 - bottom) / (y1 - y0) * fraction,
+                (right - left) / (x1 - x0),
+                (bottom - top) / (y1 - y0) * fraction,
+            ],
+            frameon=False,
+        )
+        ax.set(
+            xlim=[axis_value(x, spec["volume_ticks_cm3_mol"]) for x in (left, right)],
+            ylim=[axis_value(y, spec["quantity_ticks"]) for y in (bottom, top)],
+        )
+        ax.set_axis_off()
+        volumes = np.linspace(*ax.get_xlim(), VOLUME_SAMPLES) * 1.0e-6
+        for temperature, color in zip(temperatures, colors):
+            pressures = [
+                eos.compute_pressure(temperature, float(v), params) for v in volumes
+            ]
+            values = (
+                np.array(pressures) / 1.0e9
+                if quantity == "P"
+                else internal_energy_at_volumes(phase, temperature, volumes, pressures)
+            )
+            if np.count_nonzero(np.isfinite(values)) < 3:
+                raise RuntimeError(
+                    f"No stable {quantity} curve for {phase.name} at {temperature} K"
+                )
+            ax.plot(volumes * 1e6, values, color=color, ls="--", lw=1.1)
+            rows.extend(
+                [
+                    reference["composition"],
+                    temperature,
+                    quantity,
+                    float(v),
+                    float(value),
+                ]
+                for v, value in zip(volumes, values)
+                if np.isfinite(value)
+            )
+    return fig, rows
+
+
+def main():
+    OUTPUT_DIR.mkdir(parents=True, exist_ok=True)
+    reference = load_reference()
+    results, isotherms, table_rows = [], [], []
+    with PdfPages(OUTPUT_DIR / "endmember_comparisons.pdf") as pdf:
+        for row in reference["compositions"]:
+            name = row["composition"]
+            phase = getattr(bm.minerals.DKS_2013_liquids, name + "_liquid")()
+            calculated = native_table_1(phase)
+            comparison = {}
+            for prop, native in calculated.items():
+                source = row["table_1"][prop]
+                delta = native - source["value"]
+                comparison[prop] = dict(
+                    **source,
+                    native=native,
+                    native_minus_paper=delta,
+                    difference_in_printed_uncertainties=delta
+                    / source["printed_uncertainty"],
+                )
+                table_rows.append(
+                    [
+                        name,
+                        prop,
+                        source["value"],
+                        native,
+                        delta,
+                        source["printed_uncertainty"],
+                    ]
+                )
+            results.append(dict(composition=name, properties=comparison))
+            fig, rows = comparison_figure(phase, row)
+            pdf.savefig(fig)
+            for extension in ("pdf", "png"):
+                fig.savefig(OUTPUT_DIR / f"{name}_comparison.{extension}", dpi=200)
+            isotherms.extend(rows)
+            if not SHOW_PLOTS:
+                plt.close(fig)
+            print(
+                f"Compared {name}: Figure {row['supplement_figure']} and Table 1",
+                flush=True,
+            )
+    for filename, fields, rows in (
+        (
+            "table_1_comparison.csv",
+            [
+                "composition",
+                "property",
+                "paper",
+                "native",
+                "native_minus_paper",
+                "printed_uncertainty",
+            ],
+            table_rows,
+        ),
+        (
+            "isotherms.csv",
+            [
+                "composition",
+                "temperature_K",
+                "quantity",
+                "volume_m3_mol",
+                "value_GPa_or_kJ_mol",
+            ],
+            isotherms,
+        ),
+    ):
+        with (OUTPUT_DIR / filename).open("w", newline="") as stream:
+            writer = csv.writer(stream)
+            writer.writerow(fields)
+            writer.writerows(rows)
+    report = dict(
+        source=reference["source"],
+        source_pdf_sha256=reference["source_pdf_sha256"],
+        burnman_cpp_version=bm.__version__,
+        scope="Nine independent liquid compositions only; no continuous mixing or phase diagram",
+        comparisons=results,
+    )
+    (OUTPUT_DIR / "endmember_comparisons.json").write_text(
+        json.dumps(report, indent=2) + "\n"
+    )
+    if SHOW_PLOTS:
+        plt.show()
+    plt.close("all")
+
+
+if __name__ == "__main__":
+    main()